25 results found Sort:

Mariewelt
OpenChem Mariewelt
109
663
mit
36
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
qsar pytorch drug-design deep-learning drug-discovery machine-learning predictive-modeling deep-neural-networks computational-biology computational-chemistry graph-convolutional-networks
Created 2018-07-10
444 commits to master branch, last one 2 years ago
AspirinCode
papers-for-molecular-design-using-DL AspirinCode
79
533
gpl-3.0
22
List of molecular design using Generative AI and Deep Learning
gan rnn vae gnns lstm diffusion drug-design transformer generative-ai prompt-learning molecular-design energy-based-model deep-generative-models reinforcement-learning score-based-generative-models
Created 2023-02-28
613 commits to main branch, last one 19 days ago
datamol-io
datamol datamol-io
46
434
apache-2.0
17
Molecular Processing Made Easy.
rdkit python molecule molecules drug-design drug-discovery cheminformatics medicinal-chemistry
Created 2021-02-23
1,453 commits to main branch, last one 3 months ago
chemosim-lab
ProLIF chemosim-lab
64
330
apache-2.0
16
Interaction Fingerprints for protein-ligand complexes and more
rdkit docking mdanalysis drug-design drug-discovery cheminformatics molecular-dynamics
Created 2020-01-08
160 commits to master branch, last one 2 months ago
arneschneuing
DiffSBDD arneschneuing
65
292
mit
14
A Euclidean diffusion model for structure-based drug design.
ddpm drug-design equivariance generative-model machine-learning graph-neural-networks
Created 2022-09-29
31 commits to main branch, last one 8 months ago
igashov
DiffLinker igashov
40
261
mit
8
DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
drug-design equivariance diffusion-models machine-learning molecular-linker fragment-based-drug-discovery
Created 2022-09-28
48 commits to main branch, last one about a month ago
AngelRuizMoreno
Jupyter_Dock AngelRuizMoreno
65
246
mit
11
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
rdkit ledock protein py3dmol autodock openbabel mdanalysis drug-design autodock-vina drug-discovery cheminformatics drug-repurposing jupyter-notebook molecular-docking protein-structure computational-biology
Created 2021-09-10
29 commits to main branch, last one 2 years ago
MolecularAI
REINVENT4 MolecularAI
57
238
apache-2.0
22
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
ai ml chemistry astrazeneca drug-design deep-learning denovo-design generative-ai drug-discovery cheminformatics neural-networks transfer-learning molecule-generation reinforcement-learning
Created 2023-10-20
127 commits to main branch, last one about a month ago
guanjq
targetdiff guanjq
31
181
unknown
5
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
iclr2023 drug-design ai-for-science diffusion-models equivariant-networks
Created 2023-03-02
20 commits to main branch, last one 10 months ago
goodchemistryco
Tangelo goodchemistryco
24
94
other
6
Tools developed for running end-to-end chemistry workflows on quantum computers and simulators.
ft nisq quantum chemistry drug-design drug-discovery quantum-chemistry quantum-computing quantum-algorithms
Created 2021-03-04
427 commits to main branch, last one a day ago
futianfan
clinical-trial-outcome-prediction futianfan
21
93
unknown
2
benchmark dataset and Deep learning method (Hierarchical Interaction Network, HINT) for clinical trial approval probability prediction, published in Cell Patterns 2022.
dataset benchmark drug-design therapeutics clinical-data deep-learning life-sciences clinical-trials drug-development machine-learning clinical-research benchmark-datasets dataset-generation graph-neural-networks clinical-research-data-warehouse
Created 2021-02-18
180 commits to main branch, last one 10 months ago
LIYUESEN
druggpt LIYUESEN
11
93
gpl-3.0
4
DrugGPT: A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins
gpt drug-design huggingface drug-discovery large-language-models
Created 2023-05-03
80 commits to main branch, last one 11 days ago
Thinklab-SJTU
awesome-molecular-docking Thinklab-SJTU
5
87
mit
3
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
drugai awesome binding paper-list drug-design awesome-list deep-learning bioinformatics drug-discovery generative-model machine-learning molecular-docking optimal-transport molecular-dynamics protein-ligand-docking ai-aided-drug-discovery geometric-deep-learning drug-protein-interactions equivariant-representations protein-protein-interaction
Created 2022-12-10
34 commits to main branch, last one about a year ago
AstraZeneca
awesome-drug-pair-scoring AstraZeneca
14
85
apache-2.0
12
Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)
ddi gcn gnn drug decagon chemistry drug-design drug-synergy polypharmacy deep-learning deep-chemistry knowledge-graph drug-combination drug-repurposing machine-learning synergy-prediction relational-learning graph-neural-network drug-drug-interaction drug-target-interactions
Created 2021-03-28
214 commits to master branch, last one about a year ago
asarigun
awesome-denovo-papers asarigun
10
75
unknown
5
Awesome De novo drugs design papers
gcn gans gnns paper drug-design deep-learning denovo-design drug-discovery cheminformatics diffusion-model neural-networks generative-model machine-learning target-based-drug deep-generative-models variational-autoencoder
Created 2022-05-06
27 commits to main branch, last one 6 months ago
BALL-Project
ball BALL-Project
31
72
lgpl-2.1
12
The Biochemical Algorithms Library
c-plus-plus drug-design force-field chemoinformatics structural-biology computational-biology
Created 2015-02-19
13,967 commits to master branch, last one 2 years ago
futianfan
reinforced-genetic-algorithm futianfan
12
60
unknown
2
Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm
drug-design drug-discovery genetic-algorithm molecule-generation reinforcement-learning
Created 2022-09-29
26 commits to main branch, last one 10 months ago
cch1999
posecheck cch1999
5
56
mit
1
Pose checks for 3D Structure-based Drug Design methods
docking drug-design generative-model molecule-generation
Created 2023-09-24
24 commits to main branch, last one 3 months ago
SteshinSS
lohi_splitter SteshinSS
0
51
mit
3
Lo-Hi Splitter for Modern Splits of Molecular Datasets
drug drug-design drug-discovery virtual-screening molecular-generation
Created 2023-09-24
6 commits to main branch, last one 6 months ago
mims-harvard
TxGNN mims-harvard
18
51
mit
3
TxGNN: Zero-shot prediction of therapeutic use with geometric deep learning and clinician centered design
drug-design therapeutics drug-discovery knowledge-graph precision-medicine graph-neural-networks geometric-deep-learning indications-and-warning
Created 2022-08-24
15 commits to main branch, last one 25 days ago
lucidrains
neural-plexer-pytorch lucidrains
3
48
mit
8
Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, in Pytorch
drug-design deep-learning denoising-diffusion artificial-intelligence protein-ligand-interactions
Created 2023-04-04
3 commits to main branch, last one 6 months ago
biocheming
watvina biocheming
12
46
other
2
implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
watvina drug-design autodock-vina pharmacophore water-docking molecular-docking
Created 2021-10-29
425 commits to main branch, last one 19 days ago
chao1224
ProteinDT chao1224
4
31
mit
6
This repository has no description...
llm protein ai4science drug-design protein-design protein-editing foundation-model protein-sequence protein-structure large-language-model
Created 2023-02-05
2 commits to main branch, last one 2 months ago
Dunni3
FlowMol Dunni3
3
30
mit
3
Mixed continous/categorical flow-matching model for de novo molecule generation.
drug-design flow-matching drug-discovery generative-model machine-learning computational-biology graph-neural-networks computational-chemistry
Created 2023-11-05
127 commits to main branch, last one 18 days ago
chupvl
awesome-ls-ventures chupvl
4
28
unknown
3
Awesome list of the data and AI/ML related projects with direct Life Science Companies participation
ai ml pharma biotech drug-design life-sciences drug-discovery drug-development
Created 2023-07-17
22 commits to main branch, last one 10 months ago